[Pw_forum] Compile pwscf on HP Unix

[Yu Xie]

Dear Axel,

Thanks for your advices.

I followed your suggestions, and met with new errors:

1) I tried to compile the 4.0, it has error with bfgs_module.F90. The  
error message is addressed below:

         cpp -P -traditional -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI - 
D__PARA -I../include  bfgs_module.f90 -o bfgs_module.F90
         mpif90 -O -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA - 
I../include  -I./  -I../Modules  -I../iotk/src  -I../PW  -I../PH -c  
bfgs_module.F90 -o bfgs_module.o
/var/tmp//fciBAAa08264.F90
    module BFGS_MODULE
      module subroutine BFGS

       if (lmovecell) FORALL( i=1:3, j=1:3)  pos( n-9 + j+3*(i-1) ) =  
h(i,j)
                      ^
Error 724 at (205:bfgs_module.F90) : syntax error

       if (lmovecell) FORALL( i=1:3, j=1:3) grad( n-9 + j+3*(i-1) ) =  
fcell(i,j)
                      ^
Error 724 at (208:bfgs_module.F90) : syntax error

       IF ( lmovecell ) FORALL( i=1:3, j=1:3) h(i,j) = pos( n-9 + j 
+3*(i-1) )
                        ^
Error 724 at (420:bfgs_module.F90) : syntax error
        internal subroutine GDIIS_STEP
      module subroutine RESET_BFGS
      module subroutine READ_BFGS_FILE
      module subroutine WRITE_BFGS_FILE
      module subroutine UPDATE_INVERSE_HESSIAN
      module subroutine CHECK_WOLFE_CONDITIONS
      module subroutine COMPUTE_TRUST_RADIUS
      module function SCNORM
      module subroutine TERMINATE_BFGS

3 Errors
f90: error 213: Errors detected.
*** Error exit code 1

Stop.
*** Error exit code 1

However, I never met any problem when I compiled pwscf on Linux or  
MacOSX. So the problem would be the compiler.

2) I can't change anything of the machine which I want to use pwscf. I  
will suggest the technical support group to update the compiler.

3) OOOOH. I forgot it. Sorry!!

Thanks again!

Best regards,

Yu

On May 21, 2008, at 4:13 PM, Axel Kohlmeyer wrote:

> On Wed, 21 May 2008, Yu Xie wrote:
>
> YX> Dear PWSCF users,
>
>
> dear yu,
>
> without looking much into details i have three suggestions:
> 1) you should update to the brand new and much improved version 4.0
> 2) you should see whether your compiler is up-to-date. that code has
>   been compiled successfully by a large number of people with quite
>   diverse compilers, so it is likely that your compiler is at fault.
> 3) you should respect the policy of this mailing list to
>   state your name and affiliation.
>
> cheers,
>   axel.
>
> p.s.: they don't call it "HP-SUX" for nothing ... ;-)
>
> YX>
> YX> I'm trying to install the pwscf 3.2.3 on a HP Unix machine. The
> YX> compiler is f90. And I got some problems with  
> compute_fes_grads.F90.
> YX> The error message is like below:
> YX>
> YX>          cpp -P -traditional -D__FFTW -D__USE_INTERNAL_FFTW - 
> D__MPI -
> YX> D__PARA -I../include  compute_fes_grads.f90 -o  
> compute_fes_grads.F90
> YX>          mpif90 -O -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI - 
> D__PARA -
> YX> I../include  -I./  -I../Modules  -I../iotk/src  -I../PW  -I../ 
> PH  -I../
> YX> CPV -c compute_fes_grads.F90 -o compute_fes_grads.o
> YX> /var/tmp//fciBAAa21392.F90
> YX>     external subroutine COMPUTE_FES_GRADS
> YX>       internal subroutine WRITE_RESTART
> YX>       internal function INTERRUPT_RUN
> YX> Error 1055 : In program unit COMPUTE_FES_GRADS variable  
> STARTINGPOT
> YX> has not been given a type
> YX> Error 1055 : In program unit COMPUTE_FES_GRADS variable  
> STARTINGWFC
> YX> has not been given a type
> YX>     external subroutine METADYN
> YX>       internal subroutine FREE_ENERGY_GRAD
> YX>       internal subroutine MOVE_TO_TARGET
> YX>    dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
> YX>              ^
> YX> Warning 441 at (502:compute_fes_grads.F90) : Character string
> YX> truncated to length 256 on assignment
> YX>     external subroutine RESET_INIT_MAG
> YX>     external subroutine ELECTRONIC_SCF
> YX>
> YX> 2 Errors
> YX> f90: error 213: Errors detected.
> YX> *** Error exit code 1
> YX>
> YX> Stop.
> YX> *** Error exit code 1
> YX>
> YX> Stop.
> YX>
> YX> How can I correct this error?
> YX>
> YX> Thanks very much!
> YX>
> YX> With mu best regards,
> YX>
> YX> Yu
> YX> _______________________________________________
> YX> Pw_forum mailing list
> YX> Pw_forum at pwscf.org
> YX> http://www.democritos.it/mailman/listinfo/pw_forum
> YX>
>
> -- 
> = 
> ======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http:// 
> www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA  
> 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> = 
> ======================================================================
> If you make something idiot-proof, the universe creates a better  
> idiot.

==============================================
Yu Xie
Laboratory of Crystallography, Department of Material Science
ETH Zurich, HCI G 504, Wolfgang-Pauli-Str. 10
CH-8093 Zurich
Switzerland
email: yu.xie at mat.ethz.ch
tel: +41-44-6326542
fax: +41-44-6321133
==============================================